2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone

C16H18ClN3O2S3 — CID 2525846

IUPAC2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)C[C@H](C)O1
InChIInChI=1S/C16H18ClN3O2S3/c1-10-7-19(8-11(2)22-10)14(21)9-24-15-18-20(16(23)25-15)13-5-3-12(17)4-6-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyKZBILXIEHCRAMJ-QWRGUYRKSA-N
MW415.99 g/mol
LogP4.04
Rot. Bonds4

About 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 2525846) has the molecular formula C16H18ClN3O2S3 and a molecular weight of 415.99 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID2525846
Molecular FormulaC16H18ClN3O2S3
Molecular Weight415.99 g/mol
Exact Mass415.02
IUPAC Name2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)C[C@H](C)O1
InChIInChI=1S/C16H18ClN3O2S3/c1-10-7-19(8-11(2)22-10)14(21)9-24-15-18-20(16(23)25-15)13-5-3-12(17)4-6-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyKZBILXIEHCRAMJ-QWRGUYRKSA-N
XLogP4.04
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone (CID 2525846) is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone is C[C@H]1CN(C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)C[C@H](C)O1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is KZBILXIEHCRAMJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H18ClN3O2S3/c1-10-7-19(8-11(2)22-10)14(21)9-24-15-18-20(16(23)25-15)13-5-3-12(17)4-6-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 415.99 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 2525846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).